What phase of antimony do you want to calculate? If it is rhombohedral gray antimony, there is 6 atoms per unit cell.
Matthieu stefano de gironcoli <[email protected]> a écrit : > ecutwfc=50 ecutrho=1000 seriously ? > if ibrav=4 then celldm2 and celldm4 are not used... and luckily > because celldm4 is the cosine of an angle NOT an angle in degrees > what is not converging is the first scf calculation not the vc-relaxation. > check your input.. possibly atoms are too close or you are computing > too few bands. > or some other silly error. > stefano > > > On 16/08/2017 13:47, sayan chaudhuri wrote: >> Dear QE Experts, >> >> I am running a variable cell relax code for pure Antimony. But >> even after 500 iteration the code is not converging. It will be >> very helpful if you kindly suggest something regarding the issue. >> I am attaching my input and output file herewith. >> >> Thanking you, >> Sayan Chaudhuri >> Research Scholar >> IIT Indore >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
